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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
3HC 3HC '3-HYDROXYBUTANOYL-COENZYME A ' non-polymer 92 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3HC
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
3HC O1 O O 0.000 0.000 0.000 0.000
3HC C1 C C 0.000 0.517 -0.802 -0.750
3HC C2 C CH2 0.000 1.981 -0.682 -1.088
3HC HC21 H H 0.000 2.095 -0.549 -2.166
3HC HC22 H H 0.000 2.501 -1.590 -0.777
3HC C3 C CH1 0.000 2.576 0.525 -0.357
3HC HC31 H H 0.000 2.052 1.438 -0.671
3HC C4 C CH3 0.000 4.062 0.646 -0.701
3HC HC43 H H 0.000 4.569 -0.234 -0.399
3HC HC42 H H 0.000 4.175 0.776 -1.746
3HC HC41 H H 0.000 4.476 1.481 -0.196
3HC O3 O OH1 0.000 2.425 0.350 1.051
3HC HO31 H H 0.000 2.886 -0.454 1.327
3HC S1P S S2 0.000 -0.417 -2.068 -1.426
3HC C2P C CH2 0.000 -2.026 -1.703 -0.683
3HC H21 H H 0.000 -2.347 -0.703 -0.984
3HC H22 H H 0.000 -1.941 -1.744 0.405
3HC C3P C CH2 0.000 -3.051 -2.733 -1.156
3HC H31 H H 0.000 -2.728 -3.732 -0.854
3HC H32 H H 0.000 -3.133 -2.691 -2.244
3HC N4P N NH1 0.000 -4.354 -2.438 -0.554
3HC HN4 H H 0.000 -4.457 -1.647 0.066
3HC C5P C C 0.000 -5.417 -3.220 -0.830
3HC O5P O O 0.000 -5.295 -4.168 -1.575
3HC C6P C CH2 0.000 -6.756 -2.916 -0.212
3HC H61 H H 0.000 -7.077 -1.917 -0.515
3HC H62 H H 0.000 -6.672 -2.956 0.876
3HC C7P C CH2 0.000 -7.782 -3.947 -0.684
3HC H71 H H 0.000 -7.459 -4.945 -0.382
3HC H72 H H 0.000 -7.864 -3.906 -1.772
3HC N8P N NH1 0.000 -9.086 -3.652 -0.083
3HC HN8 H H 0.000 -9.188 -2.863 0.539
3HC C9P C C 0.000 -10.148 -4.434 -0.359
3HC O9P O O 0.000 -10.023 -5.392 -1.091
3HC CAP C CH1 0.000 -11.492 -4.118 0.244
3HC H10 H H 0.000 -11.371 -3.897 1.314
3HC OAP O OH1 0.000 -12.362 -5.241 0.085
3HC HO1 H H 0.000 -12.468 -5.436 -0.856
3HC CBP C CT 0.000 -12.096 -2.902 -0.463
3HC CDP C CH3 0.000 -11.230 -1.671 -0.190
3HC H133 H H 0.000 -10.290 -1.787 -0.665
3HC H132 H H 0.000 -11.712 -0.808 -0.570
3HC H131 H H 0.000 -11.086 -1.564 0.854
3HC CEP C CH3 0.000 -12.150 -3.164 -1.970
3HC H143 H H 0.000 -12.567 -2.323 -2.461
3HC H142 H H 0.000 -11.170 -3.334 -2.335
3HC H141 H H 0.000 -12.749 -4.016 -2.160
3HC CCP C CH2 0.000 -13.512 -2.657 0.062
3HC H121 H H 0.000 -13.474 -2.472 1.138
3HC H122 H H 0.000 -14.129 -3.537 -0.133
3HC O6A O O2 0.000 -14.075 -1.523 -0.598
3HC P2A P P 0.000 -15.556 -1.323 0.001
3HC O4A O OP -0.500 -15.471 -1.093 1.463
3HC O5A O OP -0.500 -16.363 -2.540 -0.262
3HC O3A O O2 0.000 -16.253 -0.055 -0.704
3HC P1A P P 0.000 -17.722 0.085 -0.061
3HC O1A O OP -0.500 -17.605 0.294 1.402
3HC O2A O OP -0.500 -18.496 -1.153 -0.323
3HC O5B O O2 0.000 -18.480 1.341 -0.723
3HC C5B C CH2 0.000 -19.772 1.411 -0.115
3HC H51A H H 0.000 -19.660 1.549 0.963
3HC H52A H H 0.000 -20.316 0.484 -0.307
3HC C4B C CH1 0.000 -20.549 2.591 -0.703
3HC H4B H H 0.000 -20.000 3.526 -0.523
3HC C3B C CH1 0.000 -21.947 2.671 -0.059
3HC H3B H H 0.000 -22.096 1.836 0.641
3HC O3B O O2 0.000 -22.126 3.921 0.610
3HC P3B P P 0.000 -22.507 3.582 2.137
3HC O9A O OP -0.666 -23.782 2.768 2.169
3HC O8A O OP -0.666 -22.712 4.870 2.904
3HC O7A O OP -0.666 -21.387 2.788 2.773
3HC C2B C CH1 0.000 -22.922 2.552 -1.260
3HC H2B H H 0.000 -23.277 1.519 -1.377
3HC O2B O OH1 0.000 -24.020 3.456 -1.115
3HC HO2A H H 0.000 -24.564 3.432 -1.913
3HC O4B O O2 0.000 -20.736 2.398 -2.114
3HC C1B C CH1 0.000 -22.020 2.965 -2.450
3HC H1B H H 0.000 -21.952 4.060 -2.522
3HC N9A N NR5 0.000 -22.524 2.397 -3.703
3HC C4A C CR56 0.000 -23.364 3.014 -4.595
3HC N3A N NRD6 0.000 -23.950 4.205 -4.662
3HC C2A C CR16 0.000 -24.721 4.516 -5.683
3HC H2A H H 0.000 -25.187 5.493 -5.705
3HC C8A C CR15 0.000 -22.248 1.156 -4.193
3HC H8A H H 0.000 -21.613 0.425 -3.710
3HC N7A N NRD5 0.000 -22.861 0.980 -5.328
3HC C5A C CR56 0.000 -23.568 2.093 -5.637
3HC C6A C CR6 0.000 -24.398 2.472 -6.705
3HC N1A N NRD6 0.000 -24.946 3.683 -6.681
3HC N6A N NH2 0.000 -24.640 1.605 -7.755
3HC H62A H H 0.000 -24.219 0.681 -7.768
3HC H61A H H 0.000 -25.241 1.883 -8.525
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
3HC O1 n/a C1 START
3HC C1 O1 S1P .
3HC C2 C1 C3 .
3HC HC21 C2 . .
3HC HC22 C2 . .
3HC C3 C2 O3 .
3HC HC31 C3 . .
3HC C4 C3 HC41 .
3HC HC43 C4 . .
3HC HC42 C4 . .
3HC HC41 C4 . .
3HC O3 C3 HO31 .
3HC HO31 O3 . .
3HC S1P C1 C2P .
3HC C2P S1P C3P .
3HC H21 C2P . .
3HC H22 C2P . .
3HC C3P C2P N4P .
3HC H31 C3P . .
3HC H32 C3P . .
3HC N4P C3P C5P .
3HC HN4 N4P . .
3HC C5P N4P C6P .
3HC O5P C5P . .
3HC C6P C5P C7P .
3HC H61 C6P . .
3HC H62 C6P . .
3HC C7P C6P N8P .
3HC H71 C7P . .
3HC H72 C7P . .
3HC N8P C7P C9P .
3HC HN8 N8P . .
3HC C9P N8P CAP .
3HC O9P C9P . .
3HC CAP C9P CBP .
3HC H10 CAP . .
3HC OAP CAP HO1 .
3HC HO1 OAP . .
3HC CBP CAP CCP .
3HC CDP CBP H131 .
3HC H133 CDP . .
3HC H132 CDP . .
3HC H131 CDP . .
3HC CEP CBP H141 .
3HC H143 CEP . .
3HC H142 CEP . .
3HC H141 CEP . .
3HC CCP CBP O6A .
3HC H121 CCP . .
3HC H122 CCP . .
3HC O6A CCP P2A .
3HC P2A O6A O3A .
3HC O4A P2A . .
3HC O5A P2A . .
3HC O3A P2A P1A .
3HC P1A O3A O5B .
3HC O1A P1A . .
3HC O2A P1A . .
3HC O5B P1A C5B .
3HC C5B O5B C4B .
3HC H51A C5B . .
3HC H52A C5B . .
3HC C4B C5B O4B .
3HC H4B C4B . .
3HC C3B C4B C2B .
3HC H3B C3B . .
3HC O3B C3B P3B .
3HC P3B O3B O7A .
3HC O9A P3B . .
3HC O8A P3B . .
3HC O7A P3B . .
3HC C2B C3B O2B .
3HC H2B C2B . .
3HC O2B C2B HO2A .
3HC HO2A O2B . .
3HC O4B C4B C1B .
3HC C1B O4B N9A .
3HC H1B C1B . .
3HC N9A C1B C8A .
3HC C4A N9A N3A .
3HC N3A C4A C2A .
3HC C2A N3A H2A .
3HC H2A C2A . .
3HC C8A N9A N7A .
3HC H8A C8A . .
3HC N7A C8A C5A .
3HC C5A N7A C6A .
3HC C6A C5A N6A .
3HC N1A C6A . .
3HC N6A C6A H61A .
3HC H62A N6A . .
3HC H61A N6A . END
3HC N1A C2A . ADD
3HC C4A C5A . ADD
3HC C1B C2B . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
3HC N1A C2A single 1.337 0.020
3HC N1A C6A double 1.350 0.020
3HC C2A N3A double 1.337 0.020
3HC H2A C2A single 1.083 0.020
3HC N3A C4A single 1.355 0.020
3HC C4A C5A double 1.490 0.020
3HC C4A N9A single 1.337 0.020
3HC C6A C5A single 1.490 0.020
3HC C5A N7A single 1.350 0.020
3HC N6A C6A single 1.355 0.020
3HC H61A N6A single 1.010 0.020
3HC H62A N6A single 1.010 0.020
3HC N7A C8A double 1.350 0.020
3HC C8A N9A single 1.337 0.020
3HC H8A C8A single 1.083 0.020
3HC N9A C1B single 1.485 0.020
3HC C1B C2B single 1.524 0.020
3HC C1B O4B single 1.426 0.020
3HC H1B C1B single 1.099 0.020
3HC O2B C2B single 1.432 0.020
3HC C2B C3B single 1.524 0.020
3HC H2B C2B single 1.099 0.020
3HC HO2A O2B single 0.967 0.020
3HC O3B C3B single 1.426 0.020
3HC C3B C4B single 1.524 0.020
3HC H3B C3B single 1.099 0.020
3HC P3B O3B single 1.610 0.020
3HC O7A P3B deloc 1.510 0.020
3HC O8A P3B deloc 1.510 0.020
3HC O9A P3B deloc 1.510 0.020
3HC O4B C4B single 1.426 0.020
3HC C4B C5B single 1.524 0.020
3HC H4B C4B single 1.099 0.020
3HC C5B O5B single 1.426 0.020
3HC H51A C5B single 1.092 0.020
3HC H52A C5B single 1.092 0.020
3HC O5B P1A single 1.610 0.020
3HC O1A P1A deloc 1.510 0.020
3HC O2A P1A deloc 1.510 0.020
3HC P1A O3A single 1.610 0.020
3HC O3A P2A single 1.610 0.020
3HC O4A P2A deloc 1.510 0.020
3HC O5A P2A deloc 1.510 0.020
3HC P2A O6A single 1.610 0.020
3HC O6A CCP single 1.426 0.020
3HC CCP CBP single 1.524 0.020
3HC CDP CBP single 1.524 0.020
3HC CEP CBP single 1.524 0.020
3HC CBP CAP single 1.524 0.020
3HC H121 CCP single 1.092 0.020
3HC H122 CCP single 1.092 0.020
3HC H131 CDP single 1.059 0.020
3HC H132 CDP single 1.059 0.020
3HC H133 CDP single 1.059 0.020
3HC H141 CEP single 1.059 0.020
3HC H142 CEP single 1.059 0.020
3HC H143 CEP single 1.059 0.020
3HC OAP CAP single 1.432 0.020
3HC CAP C9P single 1.500 0.020
3HC H10 CAP single 1.099 0.020
3HC HO1 OAP single 0.967 0.020
3HC O9P C9P double 1.220 0.020
3HC C9P N8P single 1.330 0.020
3HC N8P C7P single 1.450 0.020
3HC HN8 N8P single 1.010 0.020
3HC C7P C6P single 1.524 0.020
3HC H71 C7P single 1.092 0.020
3HC H72 C7P single 1.092 0.020
3HC C6P C5P single 1.510 0.020
3HC H61 C6P single 1.092 0.020
3HC H62 C6P single 1.092 0.020
3HC O5P C5P double 1.220 0.020
3HC C5P N4P single 1.330 0.020
3HC N4P C3P single 1.450 0.020
3HC HN4 N4P single 1.010 0.020
3HC C3P C2P single 1.524 0.020
3HC H31 C3P single 1.092 0.020
3HC H32 C3P single 1.092 0.020
3HC C2P S1P single 1.762 0.020
3HC H21 C2P single 1.092 0.020
3HC H22 C2P single 1.092 0.020
3HC S1P C1 single 1.665 0.020
3HC C1 O1 double 1.220 0.020
3HC C2 C1 single 1.510 0.020
3HC C3 C2 single 1.524 0.020
3HC HC21 C2 single 1.092 0.020
3HC HC22 C2 single 1.092 0.020
3HC O3 C3 single 1.432 0.020
3HC C4 C3 single 1.524 0.020
3HC HC31 C3 single 1.099 0.020
3HC HO31 O3 single 0.967 0.020
3HC HC41 C4 single 1.059 0.020
3HC HC42 C4 single 1.059 0.020
3HC HC43 C4 single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
3HC O1 C1 C2 120.500 3.000
3HC O1 C1 S1P 120.000 3.000
3HC C2 C1 S1P 120.000 3.000
3HC C1 C2 HC21 109.470 3.000
3HC C1 C2 HC22 109.470 3.000
3HC C1 C2 C3 109.470 3.000
3HC HC21 C2 HC22 107.900 3.000
3HC HC21 C2 C3 109.470 3.000
3HC HC22 C2 C3 109.470 3.000
3HC C2 C3 HC31 108.340 3.000
3HC C2 C3 C4 111.000 3.000
3HC C2 C3 O3 109.470 3.000
3HC HC31 C3 C4 108.340 3.000
3HC HC31 C3 O3 109.470 3.000
3HC C4 C3 O3 109.470 3.000
3HC C3 C4 HC43 109.470 3.000
3HC C3 C4 HC42 109.470 3.000
3HC C3 C4 HC41 109.470 3.000
3HC HC43 C4 HC42 109.470 3.000
3HC HC43 C4 HC41 109.470 3.000
3HC HC42 C4 HC41 109.470 3.000
3HC C3 O3 HO31 109.470 3.000
3HC C1 S1P C2P 99.994 3.000
3HC S1P C2P H21 109.500 3.000
3HC S1P C2P H22 109.500 3.000
3HC S1P C2P C3P 109.500 3.000
3HC H21 C2P H22 107.900 3.000
3HC H21 C2P C3P 109.470 3.000
3HC H22 C2P C3P 109.470 3.000
3HC C2P C3P H31 109.470 3.000
3HC C2P C3P H32 109.470 3.000
3HC C2P C3P N4P 112.000 3.000
3HC H31 C3P H32 107.900 3.000
3HC H31 C3P N4P 109.470 3.000
3HC H32 C3P N4P 109.470 3.000
3HC C3P N4P HN4 118.500 3.000
3HC C3P N4P C5P 121.500 3.000
3HC HN4 N4P C5P 120.000 3.000
3HC N4P C5P O5P 123.000 3.000
3HC N4P C5P C6P 116.500 3.000
3HC O5P C5P C6P 120.500 3.000
3HC C5P C6P H61 109.470 3.000
3HC C5P C6P H62 109.470 3.000
3HC C5P C6P C7P 109.470 3.000
3HC H61 C6P H62 107.900 3.000
3HC H61 C6P C7P 109.470 3.000
3HC H62 C6P C7P 109.470 3.000
3HC C6P C7P H71 109.470 3.000
3HC C6P C7P H72 109.470 3.000
3HC C6P C7P N8P 112.000 3.000
3HC H71 C7P H72 107.900 3.000
3HC H71 C7P N8P 109.470 3.000
3HC H72 C7P N8P 109.470 3.000
3HC C7P N8P HN8 118.500 3.000
3HC C7P N8P C9P 121.500 3.000
3HC HN8 N8P C9P 120.000 3.000
3HC N8P C9P O9P 123.000 3.000
3HC N8P C9P CAP 116.500 3.000
3HC O9P C9P CAP 120.500 3.000
3HC C9P CAP H10 108.810 3.000
3HC C9P CAP OAP 109.470 3.000
3HC C9P CAP CBP 109.470 3.000
3HC H10 CAP OAP 109.470 3.000
3HC H10 CAP CBP 108.340 3.000
3HC OAP CAP CBP 109.470 3.000
3HC CAP OAP HO1 109.470 3.000
3HC CAP CBP CDP 111.000 3.000
3HC CAP CBP CEP 111.000 3.000
3HC CAP CBP CCP 111.000 3.000
3HC CDP CBP CEP 111.000 3.000
3HC CDP CBP CCP 111.000 3.000
3HC CEP CBP CCP 111.000 3.000
3HC CBP CDP H133 109.470 3.000
3HC CBP CDP H132 109.470 3.000
3HC CBP CDP H131 109.470 3.000
3HC H133 CDP H132 109.470 3.000
3HC H133 CDP H131 109.470 3.000
3HC H132 CDP H131 109.470 3.000
3HC CBP CEP H143 109.470 3.000
3HC CBP CEP H142 109.470 3.000
3HC CBP CEP H141 109.470 3.000
3HC H143 CEP H142 109.470 3.000
3HC H143 CEP H141 109.470 3.000
3HC H142 CEP H141 109.470 3.000
3HC CBP CCP H121 109.470 3.000
3HC CBP CCP H122 109.470 3.000
3HC CBP CCP O6A 109.500 3.000
3HC H121 CCP H122 107.900 3.000
3HC H121 CCP O6A 109.470 3.000
3HC H122 CCP O6A 109.470 3.000
3HC CCP O6A P2A 120.500 3.000
3HC O6A P2A O4A 108.200 3.000
3HC O6A P2A O5A 108.200 3.000
3HC O6A P2A O3A 102.600 3.000
3HC O4A P2A O5A 119.900 3.000
3HC O4A P2A O3A 108.200 3.000
3HC O5A P2A O3A 108.200 3.000
3HC P2A O3A P1A 120.500 3.000
3HC O3A P1A O1A 108.200 3.000
3HC O3A P1A O2A 108.200 3.000
3HC O3A P1A O5B 102.600 3.000
3HC O1A P1A O2A 119.900 3.000
3HC O1A P1A O5B 108.200 3.000
3HC O2A P1A O5B 108.200 3.000
3HC P1A O5B C5B 120.500 3.000
3HC O5B C5B H51A 109.470 3.000
3HC O5B C5B H52A 109.470 3.000
3HC O5B C5B C4B 109.470 3.000
3HC H51A C5B H52A 107.900 3.000
3HC H51A C5B C4B 109.470 3.000
3HC H52A C5B C4B 109.470 3.000
3HC C5B C4B H4B 108.340 3.000
3HC C5B C4B C3B 111.000 3.000
3HC C5B C4B O4B 109.470 3.000
3HC H4B C4B C3B 108.340 3.000
3HC H4B C4B O4B 109.470 3.000
3HC C3B C4B O4B 109.470 3.000
3HC C4B C3B H3B 108.340 3.000
3HC C4B C3B O3B 109.470 3.000
3HC C4B C3B C2B 111.000 3.000
3HC H3B C3B O3B 109.470 3.000
3HC H3B C3B C2B 108.340 3.000
3HC O3B C3B C2B 109.470 3.000
3HC C3B O3B P3B 120.500 3.000
3HC O3B P3B O9A 108.200 3.000
3HC O3B P3B O8A 108.200 3.000
3HC O3B P3B O7A 108.200 3.000
3HC O9A P3B O8A 119.900 3.000
3HC O9A P3B O7A 119.900 3.000
3HC O8A P3B O7A 119.900 3.000
3HC C3B C2B H2B 108.340 3.000
3HC C3B C2B O2B 109.470 3.000
3HC C3B C2B C1B 111.000 3.000
3HC H2B C2B O2B 109.470 3.000
3HC H2B C2B C1B 108.340 3.000
3HC O2B C2B C1B 109.470 3.000
3HC C2B O2B HO2A 109.470 3.000
3HC C4B O4B C1B 111.800 3.000
3HC O4B C1B H1B 109.470 3.000
3HC O4B C1B N9A 109.470 3.000
3HC O4B C1B C2B 109.470 3.000
3HC H1B C1B N9A 109.470 3.000
3HC H1B C1B C2B 108.340 3.000
3HC N9A C1B C2B 109.470 3.000
3HC C1B N9A C4A 126.000 3.000
3HC C1B N9A C8A 126.000 3.000
3HC C4A N9A C8A 108.000 3.000
3HC N9A C4A N3A 132.000 3.000
3HC N9A C4A C5A 108.000 3.000
3HC N3A C4A C5A 120.000 3.000
3HC C4A N3A C2A 120.000 3.000
3HC N3A C2A H2A 120.000 3.000
3HC N3A C2A N1A 120.000 3.000
3HC H2A C2A N1A 120.000 3.000
3HC N9A C8A H8A 126.000 3.000
3HC N9A C8A N7A 108.000 3.000
3HC H8A C8A N7A 126.000 3.000
3HC C8A N7A C5A 108.000 3.000
3HC N7A C5A C6A 132.000 3.000
3HC N7A C5A C4A 108.000 3.000
3HC C6A C5A C4A 120.000 3.000
3HC C5A C6A N1A 120.000 3.000
3HC C5A C6A N6A 120.000 3.000
3HC N1A C6A N6A 120.000 3.000
3HC C6A N1A C2A 120.000 3.000
3HC C6A N6A H62A 120.000 3.000
3HC C6A N6A H61A 120.000 3.000
3HC H62A N6A H61A 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
3HC var_1 O1 C1 C2 C3 0.069 20.000 3
3HC var_2 C1 C2 C3 O3 59.983 20.000 3
3HC var_3 C2 C3 C4 HC41 -179.979 20.000 3
3HC var_4 C2 C3 O3 HO31 59.951 20.000 1
3HC var_5 O1 C1 S1P C2P -0.070 20.000 1
3HC var_6 C1 S1P C2P C3P 179.991 20.000 1
3HC var_7 S1P C2P C3P N4P -179.968 20.000 3
3HC var_8 C2P C3P N4P C5P -179.965 20.000 3
3HC CONST_1 C3P N4P C5P C6P 180.000 0.000 0
3HC var_9 N4P C5P C6P C7P -179.987 20.000 3
3HC var_10 C5P C6P C7P N8P 179.961 20.000 3
3HC var_11 C6P C7P N8P C9P 179.916 20.000 3
3HC CONST_2 C7P N8P C9P CAP 180.000 0.000 0
3HC var_12 N8P C9P CAP CBP 74.266 20.000 3
3HC var_13 C9P CAP OAP HO1 -59.925 20.000 1
3HC var_14 C9P CAP CBP CCP 174.983 20.000 1
3HC var_15 CAP CBP CDP H131 -52.589 20.000 1
3HC var_16 CAP CBP CEP H141 60.012 20.000 1
3HC var_17 CAP CBP CCP O6A 179.999 20.000 1
3HC var_18 CBP CCP O6A P2A -179.952 20.000 1
3HC var_19 CCP O6A P2A O3A -179.964 20.000 1
3HC var_20 O6A P2A O3A P1A 179.993 20.000 1
3HC var_21 P2A O3A P1A O5B 179.998 20.000 1
3HC var_22 O3A P1A O5B C5B 179.978 20.000 1
3HC var_23 P1A O5B C5B C4B 179.973 20.000 1
3HC var_24 O5B C5B C4B O4B 61.732 20.000 3
3HC var_25 C5B C4B C3B C2B -120.000 20.000 3
3HC var_26 C4B C3B O3B P3B -123.791 20.000 1
3HC var_27 C3B O3B P3B O7A 59.984 20.000 1
3HC var_28 C4B C3B C2B O2B -150.000 20.000 3
3HC var_29 C3B C2B O2B HO2A 174.193 20.000 1
3HC var_30 C5B C4B O4B C1B 150.000 20.000 1
3HC var_31 C4B O4B C1B N9A -150.000 20.000 1
3HC var_32 O4B C1B C2B C3B 30.000 20.000 3
3HC var_33 O4B C1B N9A C8A 28.538 20.000 1
3HC CONST_3 C1B N9A C4A N3A 0.000 0.000 0
3HC CONST_4 N9A C4A C5A N7A 0.000 0.000 0
3HC CONST_5 N9A C4A N3A C2A 180.000 0.000 0
3HC CONST_6 C4A N3A C2A N1A 0.000 0.000 0
3HC CONST_7 C1B N9A C8A N7A 180.000 0.000 0
3HC CONST_8 N9A C8A N7A C5A 0.000 0.000 0
3HC CONST_9 C8A N7A C5A C6A 180.000 0.000 0
3HC CONST_10 N7A C5A C6A N6A 0.000 0.000 0
3HC CONST_11 C5A C6A N1A C2A 0.000 0.000 0
3HC CONST_12 C6A N1A C2A N3A 0.000 0.000 0
3HC CONST_13 C5A C6A N6A H61A 179.993 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
3HC chir_01 C1B N9A C2B O4B negativ
3HC chir_02 C2B C1B O2B C3B positiv
3HC chir_03 C3B C2B O3B C4B positiv
3HC chir_04 C4B C3B O4B C5B positiv
3HC chir_05 CBP CCP CDP CEP positiv
3HC chir_06 CAP CBP OAP C9P negativ
3HC chir_07 C3 C2 O3 C4 negativ
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
3HC plan-1 N1A 0.020
3HC plan-1 C2A 0.020
3HC plan-1 C6A 0.020
3HC plan-1 N3A 0.020
3HC plan-1 H2A 0.020
3HC plan-1 C4A 0.020
3HC plan-1 C5A 0.020
3HC plan-1 N9A 0.020
3HC plan-1 N7A 0.020
3HC plan-1 C8A 0.020
3HC plan-1 N6A 0.020
3HC plan-1 H8A 0.020
3HC plan-1 C1B 0.020
3HC plan-1 H62A 0.020
3HC plan-1 H61A 0.020
3HC plan-2 N6A 0.020
3HC plan-2 C6A 0.020
3HC plan-2 H61A 0.020
3HC plan-2 H62A 0.020
3HC plan-3 C9P 0.020
3HC plan-3 CAP 0.020
3HC plan-3 O9P 0.020
3HC plan-3 N8P 0.020
3HC plan-3 HN8 0.020
3HC plan-4 N8P 0.020
3HC plan-4 C9P 0.020
3HC plan-4 C7P 0.020
3HC plan-4 HN8 0.020
3HC plan-5 C5P 0.020
3HC plan-5 C6P 0.020
3HC plan-5 O5P 0.020
3HC plan-5 N4P 0.020
3HC plan-5 HN4 0.020
3HC plan-6 N4P 0.020
3HC plan-6 C5P 0.020
3HC plan-6 C3P 0.020
3HC plan-6 HN4 0.020
3HC plan-7 C1 0.020
3HC plan-7 S1P 0.020
3HC plan-7 O1 0.020
3HC plan-7 C2 0.020
# ------------------------------------------------------
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